################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 17351 1 2 '2D 1H-1H TOCSY' . . . 17351 1 5 '2D 1H-1H NOESY' . . . 17351 1 6 '2D 1H-31P COSY' . . . 17351 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.7528 0.005 . 1 . . . . A 1 DC H1' . 17351 1 2 . 1 . 1 1 1 DC H2' H 1 1.9560 0.005 . 2 . . . . A 1 DC H2' . 17351 1 3 . 1 . 1 1 1 DC H2'' H 1 2.3141 0.005 . 2 . . . . A 1 DC H2'' . 17351 1 4 . 1 . 1 1 1 DC H3' H 1 4.6982 0.005 . 1 . . . . A 1 DC H3' . 17351 1 5 . 1 . 1 1 1 DC H4' H 1 4.0569 0.005 . 1 . . . . A 1 DC H4' . 17351 1 6 . 1 . 1 1 1 DC H5 H 1 5.9014 0.005 . 1 . . . . A 1 DC H5 . 17351 1 7 . 1 . 1 1 1 DC H5' H 1 3.7144 0.005 . 2 . . . . A 1 DC H5' . 17351 1 8 . 1 . 1 1 1 DC H6 H 1 7.6241 0.005 . 1 . . . . A 1 DC H6 . 17351 1 9 . 1 . 1 2 2 DG H1 H 1 13.0325 0.005 . 1 . . . . A 2 DG H1 . 17351 1 10 . 1 . 1 2 2 DG H1' H 1 5.8600 0.005 . 1 . . . . A 2 DG H1' . 17351 1 11 . 1 . 1 2 2 DG H2' H 1 2.6476 0.005 . 2 . . . . A 2 DG H2' . 17351 1 12 . 1 . 1 2 2 DG H2'' H 1 2.7000 0.005 . 2 . . . . A 2 DG H2'' . 17351 1 13 . 1 . 1 2 2 DG H3' H 1 4.9567 0.005 . 1 . . . . A 2 DG H3' . 17351 1 14 . 1 . 1 2 2 DG H4' H 1 4.3314 0.005 . 1 . . . . A 2 DG H4' . 17351 1 15 . 1 . 1 2 2 DG H5' H 1 4.0768 0.005 . 2 . . . . A 2 DG H5' . 17351 1 16 . 1 . 1 2 2 DG H5'' H 1 3.9756 0.005 . 2 . . . . A 2 DG H5'' . 17351 1 17 . 1 . 1 2 2 DG H8 H 1 7.9401 0.005 . 1 . . . . A 2 DG H8 . 17351 1 18 . 1 . 1 2 2 DG P P 31 -4.1741 0.005 . 1 . . . . A 2 DG P . 17351 1 19 . 1 . 1 3 3 DC H1' H 1 5.7929 0.005 . 1 . . . . A 3 DC H1' . 17351 1 20 . 1 . 1 3 3 DC H2' H 1 1.8043 0.005 . 2 . . . . A 3 DC H2' . 17351 1 21 . 1 . 1 3 3 DC H2'' H 1 2.1508 0.005 . 2 . . . . A 3 DC H2'' . 17351 1 22 . 1 . 1 3 3 DC H3' H 1 4.8457 0.005 . 1 . . . . A 3 DC H3' . 17351 1 23 . 1 . 1 3 3 DC H4' H 1 4.1576 0.005 . 1 . . . . A 3 DC H4' . 17351 1 24 . 1 . 1 3 3 DC H5 H 1 5.3396 0.005 . 1 . . . . A 3 DC H5 . 17351 1 25 . 1 . 1 3 3 DC H5' H 1 4.1064 0.005 . 2 . . . . A 3 DC H5' . 17351 1 26 . 1 . 1 3 3 DC H6 H 1 7.1879 0.005 . 1 . . . . A 3 DC H6 . 17351 1 27 . 1 . 1 3 3 DC H41 H 1 8.3476 0.005 . 2 . . . . A 3 DC H41 . 17351 1 28 . 1 . 1 3 3 DC H42 H 1 6.4116 0.005 . 2 . . . . A 3 DC H42 . 17351 1 29 . 1 . 1 3 3 DC P P 31 -4.3245 0.005 . 1 . . . . A 3 DC P . 17351 1 30 . 1 . 1 4 4 G H1 H 1 12.7737 0.005 . 1 . . . . A 4 G H1 . 17351 1 31 . 1 . 1 4 4 G H1' H 1 5.7897 0.005 . 1 . . . . A 4 G H1' . 17351 1 32 . 1 . 1 4 4 G H2' H 1 4.7415 0.005 . 1 . . . . A 4 G H2' . 17351 1 33 . 1 . 1 4 4 G H3' H 1 4.8636 0.005 . 1 . . . . A 4 G H3' . 17351 1 34 . 1 . 1 4 4 G H4' H 1 4.3032 0.005 . 1 . . . . A 4 G H4' . 17351 1 35 . 1 . 1 4 4 G H5' H 1 4.0784 0.005 . 2 . . . . A 4 G H5' . 17351 1 36 . 1 . 1 4 4 G H5'' H 1 4.0025 0.005 . 2 . . . . A 4 G H5'' . 17351 1 37 . 1 . 1 4 4 G H8 H 1 7.8653 0.005 . 1 . . . . A 4 G H8 . 17351 1 38 . 1 . 1 4 4 G HO2' H 1 4.9799 0.005 . 1 . . . . A 4 G HO2' . 17351 1 39 . 1 . 1 4 4 G P P 31 -4.2852 0.005 . 1 . . . . A 4 G P . 17351 1 40 . 1 . 1 5 5 DA H1' H 1 6.1147 0.005 . 1 . . . . A 5 DA H1' . 17351 1 41 . 1 . 1 5 5 DA H2 H 1 7.5808 0.005 . 1 . . . . A 5 DA H2 . 17351 1 42 . 1 . 1 5 5 DA H2' H 1 2.7033 0.005 . 2 . . . . A 5 DA H2' . 17351 1 43 . 1 . 1 5 5 DA H2'' H 1 2.9767 0.005 . 2 . . . . A 5 DA H2'' . 17351 1 44 . 1 . 1 5 5 DA H3' H 1 5.0177 0.005 . 1 . . . . A 5 DA H3' . 17351 1 45 . 1 . 1 5 5 DA H4' H 1 4.4524 0.005 . 1 . . . . A 5 DA H4' . 17351 1 46 . 1 . 1 5 5 DA H5' H 1 4.1716 0.005 . 2 . . . . A 5 DA H5' . 17351 1 47 . 1 . 1 5 5 DA H5'' H 1 4.1672 0.005 . 2 . . . . A 5 DA H5'' . 17351 1 48 . 1 . 1 5 5 DA H8 H 1 8.2146 0.005 . 1 . . . . A 5 DA H8 . 17351 1 49 . 1 . 1 5 5 DA P P 31 -2.6935 0.005 . 1 . . . . A 5 DA P . 17351 1 50 . 1 . 1 6 6 DA H1' H 1 6.1332 0.005 . 1 . . . . A 6 DA H1' . 17351 1 51 . 1 . 1 6 6 DA H2 H 1 7.6232 0.005 . 1 . . . . A 6 DA H2 . 17351 1 52 . 1 . 1 6 6 DA H2' H 1 2.5572 0.005 . 2 . . . . A 6 DA H2' . 17351 1 53 . 1 . 1 6 6 DA H2'' H 1 2.9079 0.005 . 2 . . . . A 6 DA H2'' . 17351 1 54 . 1 . 1 6 6 DA H3' H 1 4.9892 0.005 . 1 . . . . A 6 DA H3' . 17351 1 55 . 1 . 1 6 6 DA H4' H 1 4.4446 0.005 . 1 . . . . A 6 DA H4' . 17351 1 56 . 1 . 1 6 6 DA H5' H 1 4.2384 0.005 . 2 . . . . A 6 DA H5' . 17351 1 57 . 1 . 1 6 6 DA H5'' H 1 4.2295 0.005 . 2 . . . . A 6 DA H5'' . 17351 1 58 . 1 . 1 6 6 DA H8 H 1 8.0959 0.005 . 1 . . . . A 6 DA H8 . 17351 1 59 . 1 . 1 6 6 DA P P 31 -4.5003 0.005 . 1 . . . . A 6 DA P . 17351 1 60 . 1 . 1 7 7 DT H1' H 1 5.8883 0.005 . 1 . . . . A 7 DT H1' . 17351 1 61 . 1 . 1 7 7 DT H2' H 1 1.9698 0.005 . 2 . . . . A 7 DT H2' . 17351 1 62 . 1 . 1 7 7 DT H2'' H 1 2.5482 0.005 . 2 . . . . A 7 DT H2'' . 17351 1 63 . 1 . 1 7 7 DT H3 H 1 13.6091 0.005 . 1 . . . . A 7 DT H3 . 17351 1 64 . 1 . 1 7 7 DT H3' H 1 4.8004 0.005 . 1 . . . . A 7 DT H3' . 17351 1 65 . 1 . 1 7 7 DT H4' H 1 4.1916 0.005 . 1 . . . . A 7 DT H4' . 17351 1 66 . 1 . 1 7 7 DT H5' H 1 4.3175 0.005 . 2 . . . . A 7 DT H5' . 17351 1 67 . 1 . 1 7 7 DT H5'' H 1 4.3227 0.005 . 2 . . . . A 7 DT H5'' . 17351 1 68 . 1 . 1 7 7 DT H6 H 1 7.1071 0.005 . 1 . . . . A 7 DT H6 . 17351 1 69 . 1 . 1 7 7 DT H71 H 1 1.2692 0.005 . 1 . . . . A 7 DT H71 . 17351 1 70 . 1 . 1 7 7 DT H72 H 1 1.2692 0.005 . 1 . . . . A 7 DT H71 . 17351 1 71 . 1 . 1 7 7 DT H73 H 1 1.2692 0.005 . 1 . . . . A 7 DT H71 . 17351 1 72 . 1 . 1 7 7 DT P P 31 -4.5520 0.005 . 1 . . . . A 7 DT P . 17351 1 73 . 1 . 1 8 8 DT H1' H 1 6.1031 0.005 . 1 . . . . A 8 DT H1' . 17351 1 74 . 1 . 1 8 8 DT H2' H 1 2.1265 0.005 . 2 . . . . A 8 DT H2' . 17351 1 75 . 1 . 1 8 8 DT H2'' H 1 2.5306 0.005 . 2 . . . . A 8 DT H2'' . 17351 1 76 . 1 . 1 8 8 DT H3 H 1 13.7132 0.005 . 1 . . . . A 8 DT H3 . 17351 1 77 . 1 . 1 8 8 DT H3' H 1 4.8771 0.005 . 1 . . . . A 8 DT H3' . 17351 1 78 . 1 . 1 8 8 DT H4' H 1 4.1930 0.005 . 1 . . . . A 8 DT H4' . 17351 1 79 . 1 . 1 8 8 DT H5' H 1 4.1089 0.005 . 2 . . . . A 8 DT H5' . 17351 1 80 . 1 . 1 8 8 DT H6 H 1 7.3667 0.005 . 1 . . . . A 8 DT H6 . 17351 1 81 . 1 . 1 8 8 DT H71 H 1 1.5198 0.005 . 1 . . . . A 8 DT H71 . 17351 1 82 . 1 . 1 8 8 DT H72 H 1 1.5198 0.005 . 1 . . . . A 8 DT H71 . 17351 1 83 . 1 . 1 8 8 DT H73 H 1 1.5198 0.005 . 1 . . . . A 8 DT H71 . 17351 1 84 . 1 . 1 8 8 DT P P 31 -4.5348 0.005 . 1 . . . . A 8 DT P . 17351 1 85 . 1 . 1 9 9 DC H1' H 1 5.5563 0.005 . 1 . . . . A 9 DC H1' . 17351 1 86 . 1 . 1 9 9 DC H2' H 1 2.1046 0.005 . 2 . . . . A 9 DC H2' . 17351 1 87 . 1 . 1 9 9 DC H2'' H 1 2.3625 0.005 . 2 . . . . A 9 DC H2'' . 17351 1 88 . 1 . 1 9 9 DC H3' H 1 4.7337 0.005 . 1 . . . . A 9 DC H3' . 17351 1 89 . 1 . 1 9 9 DC H4' H 1 4.1136 0.005 . 1 . . . . A 9 DC H4' . 17351 1 90 . 1 . 1 9 9 DC H5 H 1 5.6650 0.005 . 1 . . . . A 9 DC H5 . 17351 1 91 . 1 . 1 9 9 DC H5' H 1 4.0977 0.005 . 2 . . . . A 9 DC H5' . 17351 1 92 . 1 . 1 9 9 DC H6 H 1 7.5006 0.005 . 1 . . . . A 9 DC H6 . 17351 1 93 . 1 . 1 9 9 DC H41 H 1 8.3679 0.005 . 2 . . . . A 9 DC H41 . 17351 1 94 . 1 . 1 9 9 DC H42 H 1 6.8582 0.005 . 2 . . . . A 9 DC H42 . 17351 1 95 . 1 . 1 9 9 DC P P 31 -4.4044 0.005 . 1 . . . . A 9 DC P . 17351 1 96 . 1 . 1 10 10 DG H1 H 1 5.8817 0.005 . 1 . . . . A 10 DG H1 . 17351 1 97 . 1 . 1 10 10 DG H1' H 1 5.8849 0.005 . 1 . . . . A 10 DG H1' . 17351 1 98 . 1 . 1 10 10 DG H2' H 1 2.6326 0.005 . 2 . . . . A 10 DG H2' . 17351 1 99 . 1 . 1 10 10 DG H2'' H 1 2.7059 0.005 . 2 . . . . A 10 DG H2'' . 17351 1 100 . 1 . 1 10 10 DG H3' H 1 4.9851 0.005 . 1 . . . . A 10 DG H3' . 17351 1 101 . 1 . 1 10 10 DG H4' H 1 4.3741 0.005 . 1 . . . . A 10 DG H4' . 17351 1 102 . 1 . 1 10 10 DG H5' H 1 4.1143 0.005 . 2 . . . . A 10 DG H5' . 17351 1 103 . 1 . 1 10 10 DG H5'' H 1 4.0323 0.005 . 2 . . . . A 10 DG H5'' . 17351 1 104 . 1 . 1 10 10 DG H8 H 1 7.8849 0.005 . 1 . . . . A 10 DG H8 . 17351 1 105 . 1 . 1 10 10 DG P P 31 -3.8562 0.005 . 1 . . . . A 10 DG P . 17351 1 106 . 1 . 1 11 11 DC H1' H 1 5.7422 0.005 . 1 . . . . A 11 DC H1' . 17351 1 107 . 1 . 1 11 11 DC H2' H 1 1.8894 0.005 . 2 . . . . A 11 DC H2' . 17351 1 108 . 1 . 1 11 11 DC H2'' H 1 2.3278 0.005 . 2 . . . . A 11 DC H2'' . 17351 1 109 . 1 . 1 11 11 DC H3' H 1 4.8121 0.005 . 1 . . . . A 11 DC H3' . 17351 1 110 . 1 . 1 11 11 DC H4' H 1 4.1320 0.005 . 1 . . . . A 11 DC H4' . 17351 1 111 . 1 . 1 11 11 DC H5 H 1 5.4337 0.005 . 1 . . . . A 11 DC H5 . 17351 1 112 . 1 . 1 11 11 DC H6 H 1 7.3217 0.005 . 1 . . . . A 11 DC H6 . 17351 1 113 . 1 . 1 11 11 DC H41 H 1 8.4510 0.005 . 2 . . . . A 11 DC H41 . 17351 1 114 . 1 . 1 11 11 DC H42 H 1 6.5735 0.005 . 2 . . . . A 11 DC H42 . 17351 1 115 . 1 . 1 11 11 DC P P 31 -4.2421 0.005 . 1 . . . . A 11 DC P . 17351 1 116 . 1 . 1 12 12 DG H1' H 1 6.1499 0.005 . 1 . . . . A 12 DG H1' . 17351 1 117 . 1 . 1 12 12 DG H2' H 1 2.4832 0.005 . 2 . . . . A 12 DG H2' . 17351 1 118 . 1 . 1 12 12 DG H2'' H 1 2.4460 0.005 . 2 . . . . A 12 DG H2'' . 17351 1 119 . 1 . 1 12 12 DG H3' H 1 4.6686 0.005 . 1 . . . . A 12 DG H3' . 17351 1 120 . 1 . 1 12 12 DG H4' H 1 4.1667 0.005 . 1 . . . . A 12 DG H4' . 17351 1 121 . 1 . 1 12 12 DG H5' H 1 4.0635 0.005 . 2 . . . . A 12 DG H5' . 17351 1 122 . 1 . 1 12 12 DG H5'' H 1 4.0612 0.005 . 2 . . . . A 12 DG H5'' . 17351 1 123 . 1 . 1 12 12 DG H8 H 1 7.9319 0.005 . 1 . . . . A 12 DG H8 . 17351 1 124 . 1 . 1 12 12 DG P P 31 -4.0181 0.005 . 1 . . . . A 12 DG P . 17351 1 125 . 2 . 1 2 2 DG H1 H 1 13.0384 0.005 . 1 . . . . . 14 DG H1 . 17351 1 126 . 2 . 1 3 3 DC H5 H 1 5.3322 0.005 . 1 . . . . . 15 DC H5 . 17351 1 127 . 2 . 1 3 3 DC H41 H 1 6.4140 0.005 . 2 . . . . . 15 DC HN'' . 17351 1 128 . 2 . 1 4 4 G H1 H 1 12.7779 0.005 . 1 . . . . . 16 DG H1 . 17351 1 129 . 2 . 1 5 5 DA H2 H 1 7.2806 0.005 . 1 . . . . . 17 DA H2 . 17351 1 130 . 2 . 1 6 6 DA H2 H 1 7.6250 0.005 . 1 . . . . . 18 DA H2 . 17351 1 131 . 2 . 1 8 8 DT H3 H 1 13.7165 0.005 . 1 . . . . . 20 DT H3 . 17351 1 132 . 2 . 1 8 8 DT H71 H 1 1.5064 0.005 . 1 . . . . . 20 DT H51 . 17351 1 133 . 2 . 1 8 8 DT H72 H 1 1.5064 0.005 . 1 . . . . . 20 DT H51 . 17351 1 134 . 2 . 1 8 8 DT H73 H 1 1.5064 0.005 . 1 . . . . . 20 DT H51 . 17351 1 135 . 2 . 1 9 9 DC H1' H 1 5.5504 0.005 . 1 . . . . . 21 DC H1' . 17351 1 136 . 2 . 1 9 9 DC H41 H 1 6.8577 0.005 . 2 . . . . . 21 DC HN'' . 17351 1 137 . 2 . 1 10 10 DG H1 H 1 12.8370 0.005 . 1 . . . . . 22 DG H1 . 17351 1 138 . 2 . 1 11 11 DC H5 H 1 5.4324 0.005 . 1 . . . . . 23 DC H5 . 17351 1 stop_ save_